LAMMPS (18 Feb 2013)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg

units		metal
atom_style	charge
dimension       3
boundary        p p p

lattice  	diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region		box block 0 4 0 4 0 4
create_box	1 box
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 512 atoms
mass		1 29.0
change_box  	all triclinic
  triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)

velocity	all create 1.0 277387

pair_style	comb
pair_coeff	* * ffield.comb Si

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check no

fix		1 all box/relax aniso 0.0 vmax 0.001
timestep        0.00020

thermo_style	custom step temp etotal pe evdwl ecoul 		#lx ly lz vol pxx pyy pzz
thermo_modify	norm yes
thermo		1
minimize	1.0e-14  1.0e-20  1000  10000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 4.79319 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul 
       0            1   -4.6295947   -4.6297237   -4.6297237            0 
       1            1   -4.6295963   -4.6297253   -4.6297253            0 
       2            1   -4.6295965   -4.6297255   -4.6297255            0 
       3            1   -4.6295965   -4.6297255   -4.6297255            0 
Loop time of 0.229323 on 1 procs for 3 steps with 512 atoms

Minimization stats:
  Stopping criterion = linesearch alpha is zero
  Energy initial, next-to-last, final = 
        -4.62972371535     -4.62972550036     -4.62972550036
  Force two-norm initial, final = 5.86582 0.235602
  Force max component initial, final = 3.38663 0.136025
  Final line search alpha, max atom move = 0.000114869 1.5625e-05
  Iterations, force evaluations = 3 16

Pair  time (%) = 0.226666 (98.8416)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000636816 (0.277694)
Outpt time (%) = 1.90735e-05 (0.00831731)
Other time (%) = 0.00200057 (0.872381)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
min_modify	dmax 0.2 line quadratic

unfix		1
run		1
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
Memory usage per processor = 3.80137 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul 
       3            1   -4.6295965   -4.6297255   -4.6297255            0 
       4            1   -4.6295965   -4.6297255   -4.6297255            0 
Loop time of 0.0133431 on 1 procs for 1 steps with 512 atoms

Pair  time (%) = 0.013288 (99.5872)
Neigh time (%) = 0 (0)
Comm  time (%) = 3.69549e-05 (0.276959)
Outpt time (%) = 1.00136e-05 (0.0750469)
Other time (%) = 8.10623e-06 (0.0607523)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

### copy lines after this to any input script for elastic calculations ###
## 		Elastic constants calculations: strain box, measure box stress
##		strain x, measure s_x, s_y, s_z, s_yz:
##                calculates C11, C12, C13 and C14

fix  		2 all deform 1 x scale 1.0001 remap x
compute   	perfx all stress/atom pair
compute   	fx all reduce sum 		c_perfx[1] c_perfx[2] c_perfx[3] 		c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style	custom step lx ly lz xy xz yz 		c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run		10
Memory usage per processor = 4.25914 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 
       4    21.728073    21.728073    21.728073            0            0            0     217976.4     217976.4     217976.4 4.2424409e-06 1.8970431e-06 5.2226895e-06 
       5    21.728291    21.728073    21.728073            0            0            0     217976.4     217976.4     217976.4 3.0659899e-06 3.6846991e-06 4.9259641e-06 
       6    21.728508    21.728073    21.728073            0            0            0     364177.1    295296.39    295296.39 3.8875089e-06 2.372335e-06 4.6875974e-06 
       7    21.728725    21.728073    21.728073            0            0            0    510377.09    372612.84    372612.84 3.2832708e-06 3.8145125e-06 4.6443213e-06 
       8    21.728942    21.728073    21.728073            0            0            0    656576.36    449925.76    449925.76 4.0254046e-06 3.7666561e-06 1.4753812e-07 
       9     21.72916    21.728073    21.728073            0            0            0    802774.92    527235.13    527235.13 -5.7956471e-06 -1.771899e-06 2.0927452e-06 
      10    21.729377    21.728073    21.728073            0            0            0    948972.76    604540.97    604540.97 3.4378795e-06 3.6072928e-06 1.6693231e-06 
      11    21.729594    21.728073    21.728073            0            0            0    1095169.9    681843.26    681843.26 3.4064842e-06 3.1661348e-06 1.1859415e-06 
      12    21.729811    21.728073    21.728073            0            0            0    1241366.3    759142.02    759142.02 3.3766971e-06 3.2790869e-06 1.2694808e-06 
      13    21.730029    21.728073    21.728073            0            0            0      1387562    836437.23    836437.23 3.7553942e-06 3.4602587e-06 1.8958276e-06 
      14    21.730246    21.728073    21.728073            0            0            0      1533757    913728.91    913728.91 -5.8836668e-06 -5.4578803e-06 1.5156445e-06 
Loop time of 0.16454 on 1 procs for 10 steps with 512 atoms

Pair  time (%) = 0.162362 (98.6762)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000379801 (0.230826)
Outpt time (%) = 0.00165915 (1.00836)
Other time (%) = 0.000139236 (0.0846216)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

##		strain z, measure s_z: calculates C33

fix  		2 all deform 1 z scale 1.0001 remap x
compute   	perfz all stress/atom pair
compute   	fz all reduce sum 		c_perfz[1] c_perfz[2] c_perfz[3] 		c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run		10
Memory usage per processor = 4.7169 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 
      14    21.730246    21.728073    21.728073            0            0            0    1679951.2    991017.05    991017.05 4.4203553e-06 1.7546449e-06 3.8696804e-06 
      15    21.730246    21.728073    21.728291            0            0            0    1679951.2    991017.05    991017.05 3.4413815e-06 3.2045526e-06 3.765411e-06 
      16    21.730246    21.728073    21.728508            0            0            0    1757243.6    1068312.4    1137190.1 1.9121071e-06 7.2294681e-06 4.3210997e-06 
      17    21.730246    21.728073    21.728725            0            0            0    1834532.4    1145604.2    1283362.4 3.1284508e-06 3.8448888e-06 4.2955743e-06 
      18    21.730246    21.728073    21.728942            0            0            0    1911817.6    1222892.5      1429534 2.6951046e-06 3.4945075e-06 -4.5517214e-06 
      19    21.730246    21.728073     21.72916            0            0            0    1989099.3    1300177.3    1575704.9 -5.9762705e-07 3.542375e-06 -3.0529456e-06 
      20    21.730246    21.728073    21.729377            0            0            0    2066377.5    1377458.5    1721875.1 -6.9439231e-07 3.3859393e-06 4.3147517e-06 
      21    21.730246    21.728073    21.729594            0            0            0    2143652.1    1454736.2    1868044.5 -4.5695573e-07 3.4108162e-06 3.953809e-06 
      22    21.730246    21.728073    21.729811            0            0            0    2220923.2    1532010.3    2014213.3 -6.2504609e-07 4.0351804e-06 4.6966692e-06 
      23    21.730246    21.728073    21.730029            0            0            0    2298190.7    1609280.9    2160381.3 2.5898938e-07 4.0107779e-06 4.6632245e-06 
      24    21.730246    21.728073    21.730246            0            0            0    2375454.8    1686547.9    2306548.6 -4.5460256e-07 3.6194737e-06 3.412469e-06 
Loop time of 0.16457 on 1 procs for 10 steps with 512 atoms

Pair  time (%) = 0.162394 (98.6779)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000376701 (0.2289)
Outpt time (%) = 0.00166512 (1.0118)
Other time (%) = 0.000133991 (0.0814189)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

##		strain yz, measure s_yz: calculates C44

fix  		2 all deform 1 yz erate 0.0001 remap x
compute   	perfyz all stress/atom pair
compute   	fyz all reduce sum 		c_perfyz[1] c_perfyz[2] c_perfyz[3] 		c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run		10
Memory usage per processor = 5.17466 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 
      24    21.730246    21.728073    21.730246            0            0            0    2452715.2    1763811.4    2452715.2 3.1470723e-06 2.3932875e-06 3.3367488e-06 
      25    21.730246    21.728073    21.730246            0            0 4.3460492e-07    2452715.2    1763811.4    2452715.2 1.7837353e-06 4.8243295e-06 2.5146962e-06 
      26    21.730246    21.728073    21.730246            0            0 8.6920984e-07    2452715.2    1763811.4    2452715.2 2.8016568e-06 5.6512219e-06    243.65137 
      27    21.730246    21.728073    21.730246            0            0 1.3038148e-06    2452715.2    1763811.4    2452715.2 1.9900804e-06 4.0111151e-06    487.30277 
      28    21.730246    21.728073    21.730246            0            0 1.7384197e-06    2452715.2    1763811.4    2452715.2 1.762453e-06 6.1935142e-06     730.9542 
      29    21.730246    21.728073    21.730246            0            0 2.1730246e-06    2452715.2    1763811.4    2452715.2 2.3991797e-06 5.493982e-06    974.60552 
      30    21.730246    21.728073    21.730246            0            0 2.6076295e-06    2452715.2    1763811.4    2452715.2 2.2018322e-06 4.7607643e-06    1218.2569 
      31    21.730246    21.728073    21.730246            0            0 3.0422344e-06    2452715.2    1763811.4    2452715.2 2.8680162e-06 5.6568584e-06    1461.9083 
      32    21.730246    21.728073    21.730246            0            0 3.4768394e-06    2452715.2    1763811.4    2452715.2 2.2450268e-06 8.6579416e-06    1705.5598 
      33    21.730246    21.728073    21.730246            0            0 3.9114443e-06    2452715.2    1763811.4    2452715.2 1.9691724e-06 8.970813e-06    1949.2111 
      34    21.730246    21.728073    21.730246            0            0 4.3460492e-06    2452715.2    1763811.4    2452715.2 2.9802012e-06 8.483733e-06    2192.8625 
Loop time of 0.164628 on 1 procs for 10 steps with 512 atoms

Pair  time (%) = 0.162457 (98.6812)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000378132 (0.229689)
Outpt time (%) = 0.00165558 (1.00565)
Other time (%) = 0.000137329 (0.0834178)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

##		strain xy, measure s_xy: calculates C66

fix  		2 all deform 1 xy erate 0.0001 remap x
compute   	perfxy all stress/atom pair
compute   	fxy all reduce sum 		c_perfxy[1] c_perfxy[2] c_perfxy[3] 		c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run		10
Memory usage per processor = 5.63243 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 
      34    21.730246    21.728073    21.730246            0            0 4.3460492e-06    2452715.2    1763811.4    2452715.2 3.1183118e-06 9.8932292e-06    2436.5139 
      35    21.730246    21.728073    21.730246 4.3456146e-07            0 4.3460492e-06    2452715.2    1763811.4    2452715.2 2.5429824e-06 1.089443e-05    2436.5139 
      36    21.730246    21.728073    21.730246 8.6912293e-07            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    243.63759 -0.00011790196    2436.5139 
      37    21.730246    21.728073    21.730246 1.3036844e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    487.27523 -0.00024666123    2436.5139 
      38    21.730246    21.728073    21.730246 1.7382459e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    730.91287 -0.0003778327    2436.5139 
      39    21.730246    21.728073    21.730246 2.1728073e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    974.55045 -0.00050731605    2436.5139 
      40    21.730246    21.728073    21.730246 2.6073688e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2     1218.188 -0.00063724551    2436.5139 
      41    21.730246    21.728073    21.730246 3.0419303e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    1461.8257 -0.00076799013    2436.5139 
      42    21.730246    21.728073    21.730246 3.4764917e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    1705.4633 -0.00089693851    2436.5139 
      43    21.730246    21.728073    21.730246 3.9110532e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    1949.1009 -0.0010276841    2436.5139 
      44    21.730246    21.728073    21.730246 4.3456146e-06            0 4.3460492e-06    2452715.2    1763811.4    2452715.2    2192.7385 -0.0011569482    2436.5139 
Loop time of 0.165023 on 1 procs for 10 steps with 512 atoms

Pair  time (%) = 0.162837 (98.6753)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00037837 (0.229283)
Outpt time (%) = 0.00167394 (1.01437)
Other time (%) = 0.000133753 (0.081051)

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
